Na3Ni2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-774716 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Na3Ni2P2(CO7)2

MP-ID

mp-774716

Elements

Sites

Density

2.7789

g/cm³

Volume

593.15

Å³

Cell a

6.4868

Cell b

8.9119

Cell c

10.2646

α Angle

88.39

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.93	8.9084	100.0	(0,1,0)
16.17	5.4829	2.4	(1,0,1)
16.91	5.2439	36.7	(1,1,0)
18.88	4.7009	1.5	(1,1,1)
19.13	4.6385	1.8	(1,1,-1)
19.73	4.5007	11.6	(0,1,2)
19.93	4.4542	3.2	(0,2,0)
20.22	4.3928	18.0	(0,1,-2)
22.09	4.0239	20.3	(1,0,2)
24.47	3.6373	12.7	(1,1,-2)
26.12	3.4111	27.0	(0,2,2)
26.87	3.3176	10.2	(0,2,-2)
27.50	3.2434	34.6	(2,0,0)
29.30	3.0477	5.8	(2,1,0)
30.09	2.9695	4.5	(0,3,0)
30.26	2.9537	6.8	(1,2,-2)
34.07	2.6313	12.9	(2,1,2)
34.20	2.6219	11.7	(2,2,0)
34.37	2.6092	13.0	(2,1,-2)
34.47	2.6018	8.4	(0,3,2)
34.98	2.5651	19.1	(0,0,4)
36.17	2.4836	8.1	(0,1,4)
36.73	2.4468	1.2	(0,1,-4)
38.06	2.3646	14.5	(1,3,-2)

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Energy Properties

Formation Energy/atom

-1.95503

eV/atom

Energy/atom

-6.91806

eV/atom

Energy above Hull

0.0752

eV/atom

Uncorrected Energy

-6.2789

eV/atom

Volume/atom

12.89

Å³

c/a Ratio

1.5824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0009

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2050

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0183

J/mol·K

Ω Parameter

0.5328

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9011

smaller = more stable mixing

VEC

4.217

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.131

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7487

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjus aaaedkgb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774716

Reference Citation

The crystal structure and related material properties of Na3Ni2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-774716, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Na3Ni2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48676000
_cell_length_b   8.91187800
_cell_length_c   10.26454828
_cell_angle_alpha   88.39276306
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ni2P2(CO7)2
_chemical_formula_sum   'Na6 Ni4 P4 C4 O28'
_cell_volume   593.15201562
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.21605700  0.74650700  0.87703200  1.0
  Na  Na1  1  0.78394300  0.74650700  0.37703200  1.0
  Na  Na2  1  0.73637800  0.25049300  0.62009600  1.0
  Na  Na3  1  0.26401500  0.24865900  0.62204800  1.0
  Na  Na4  1  0.73598500  0.24865900  0.12204800  1.0
  Na  Na5  1  0.26362200  0.25049300  0.12009600  1.0
  Ni  Ni6  1  0.49951800  0.65600600  0.60769600  1.0
  Ni  Ni7  1  0.50048200  0.65600600  0.10769600  1.0
  Ni  Ni8  1  0.99809600  0.34872500  0.89097600  1.0
  Ni  Ni9  1  0.00190400  0.34872500  0.39097600  1.0
  P  P10  1  0.00135300  0.57647300  0.64183000  1.0
  P  P11  1  0.99864700  0.57647300  0.14183000  1.0
  P  P12  1  0.49863200  0.42818400  0.85898200  1.0
  P  P13  1  0.50136800  0.42818400  0.35898200  1.0
  C  C14  1  0.50344500  0.92564900  0.64435600  1.0
  C  C15  1  0.49655500  0.92564900  0.14435600  1.0
  C  C16  1  0.99772000  0.07763100  0.85836600  1.0
  C  C17  1  0.00228000  0.07763100  0.35836600  1.0
  O  O18  1  0.99903100  0.93999000  0.83952500  1.0
  O  O19  1  0.00096900  0.93999000  0.33952500  1.0
  O  O20  1  0.51012400  0.86801600  0.52973300  1.0
  O  O21  1  0.48987600  0.86801600  0.02973300  1.0
  O  O22  1  0.49704400  0.82395700  0.73790800  1.0
  O  O23  1  0.50295600  0.82395700  0.23790800  1.0
  O  O24  1  0.18908600  0.67746800  0.61099700  1.0
  O  O25  1  0.81375700  0.67282200  0.60113700  1.0
  O  O26  1  0.18624300  0.67282200  0.10113700  1.0
  O  O27  1  0.81091400  0.67746800  0.11099700  1.0
  O  O28  1  0.49143900  0.57702200  0.93023500  1.0
  O  O29  1  0.50856100  0.57702200  0.43023500  1.0
  O  O30  1  0.00323900  0.53650400  0.79062600  1.0
  O  O31  1  0.99676100  0.53650400  0.29062600  1.0
  O  O32  1  0.49928700  0.46027000  0.70802600  1.0
  O  O33  1  0.50071300  0.46027000  0.20802600  1.0
  O  O34  1  0.00404200  0.42528000  0.57030100  1.0
  O  O35  1  0.99595800  0.42528000  0.07030100  1.0
  O  O36  1  0.68645800  0.32893300  0.89695900  1.0
  O  O37  1  0.31187000  0.32568800  0.89475800  1.0
  O  O38  1  0.68813000  0.32568800  0.39475800  1.0
  O  O39  1  0.31354200  0.32893300  0.39695900  1.0
  O  O40  1  0.99681600  0.17872500  0.76274900  1.0
  O  O41  1  0.00318400  0.17872500  0.26274900  1.0
  O  O42  1  0.99793500  0.13678300  0.97314800  1.0
  O  O43  1  0.00206500  0.13678300  0.47314800  1.0
  O  O44  1  0.50193800  0.06492900  0.66302300  1.0
  O  O45  1  0.49806200  0.06492900  0.16302300  1.0

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